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Theory of Nonadiabatic Electron Dynamics in Nanomaterials

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Encyclopedia of Nanotechnology

Synonyms

Charge transfer; Electron transfer; Molecular dynamics; Nonadiabatic dynamics; Photocatalytic; Photovoltaic; Quantum dynamics; Surface hopping

Definition

Nonadiabatic dynamics is an evolution of a coupled quantum-classical electron–nuclear system involving changes of electronic state in response to nuclear trajectory.

Basic Grounds of Nonadiabatic Dynamics

Electron dynamics is a process involving changes of the quantum state of an electronic subsystem over time. The quantum state is defined by the system wave function, Ψ(r, R, t). The wave function depends on electronic, r, and nuclear, R, coordinates of all particles belonging to the system and on time, t. The evolution of the wave function is given by the time-dependent Schrodinger equation (TD-SE):

$$ i\hbar \frac{\partial \varPsi \left(r,R,t\right)}{\partial t}=\widehat{H}\left(r,R,t\right)\varPsi \left(r,R,t\right), $$
(1)

where Ĥ(r, R, t) is the total Hamiltonian of the system. The total Hamiltonian is a sum of the...

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References

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Authors and Affiliations

  1. Department of Chemistry, University of South California, Los Angeles, CA, 90089, USA

    Alexey V. Akimov & Oleg V. Prezhdo

Authors
  1. Alexey V. Akimov
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  2. Oleg V. Prezhdo
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Corresponding author

Correspondence to Oleg V. Prezhdo .

Editor information

Editors and Affiliations

  1. Biomimetics (NLB²), Ohio State University Nanoprobe Lab. for Bio- & Nanotechnology, Columbus, Ohio, USA

    Bharat Bhushan

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Akimov, A.V., Prezhdo, O.V. (2015). Theory of Nonadiabatic Electron Dynamics in Nanomaterials. In: Bhushan, B. (eds) Encyclopedia of Nanotechnology. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6178-0_100932-1

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  • DOI: https://doi.org/10.1007/978-94-007-6178-0_100932-1

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  • Online ISBN: 978-94-007-6178-0

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